CN113870958A - BF doping in lead-based perovskite crystal4Method for constructing unit cell of radical - Google Patents
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- 125000004432 carbon atom Chemical group C* 0.000 claims abstract description 25
- 125000004429 atom Chemical group 0.000 claims abstract description 24
- 125000001246 bromo group Chemical group Br* 0.000 claims abstract description 23
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Abstract
本发明公开了一种在铅基钙钛矿晶体中掺杂BF4基团的晶胞构造方法，该方法为：从开源晶体数据库Crystallography Open Database查找CsPbBr3的结构文件；Materials Studio软件打开得到的CsPbBr3的cif结构文件，将4c占位的Br原子替换为C原子，给C原子加满氢原子，获得H原子坐标；Materials Studio软件打开另外一个CsPbBr3的结构文件，将4c占位的Br原子替换为B原子；将上面获得的H原子坐标作为F原子的坐标添加4个F原子，最终在B原子附近形成一个BF4四面体；将得到的晶格结构通过第一性原理软件包VASP进行结构优化计算，获得键角键长合理的CsPbBr2BF4晶胞，解决了传统建模方法没有实验数据就无法进行掺杂建模的问题，方便快捷的应用在第一性原理方法探索铅基钙钛矿晶体掺入BF4基团后相关性质变化规律的研究中。
The invention discloses a unit cell construction method for doping BF 4 groups in lead-based perovskite crystals. The method comprises the following steps: searching for a structure file of CsPbBr 3 from an open source crystal database Crystalography Open Database; For the cif structure file of CsPbBr 3 , replace the Br atom occupied by 4c with a C atom, fill the C atom with hydrogen atoms, and obtain the coordinates of the H atom; Materials Studio software opens another structure file of CsPbBr 3 , replaces the 4c occupied Br The atoms are replaced with B atoms; the coordinates of the H atoms obtained above are used as the coordinates of the F atoms and 4 F atoms are added, and finally a BF 4 tetrahedron is formed near the B atoms; the obtained lattice structure is passed through the first-principles software package VASP Perform structural optimization calculations to obtain a CsPbBr 2 BF 4 unit cell with a reasonable bond angle and bond length, which solves the problem that traditional modeling methods cannot perform doping modeling without experimental data, and is easily and quickly applied to the first-principles method to explore lead In the study of the change law of related properties after the incorporation of BF 4 groups into perovskite crystals.
Description
Technical Field
The invention relates to the technical field of numerical simulation of lead-based perovskite materials, in particular to BF doping in lead-based perovskite crystals4The unit cell construction method of the group.
Background
Among various high-energy ray particles, gamma rays and neutrons have the greatest influence on humans and are also most widely used. The material for comprehensively shielding gamma rays and neutrons is rich in elements with high atomic number as gamma ray absorbers on the one hand, and also rich in elements with low atomic number and high neutron absorption cross section on the other hand. Moreover, the elements with high atomic number and the elements with low atomic number are also required to be uniformly distributed, so that the uniformity and the shielding stability of the shielding material are ensured.
Organic-inorganic hybrid perovskite material CH3NH3PbBr3Has wide application prospect in the aspects of high-energy ray particle detection and shielding. The introduction of the Cs element with high atomic number also provides a solid foundation for the development of high-performance gamma ray shielding based on the inorganic perovskite material.
On the basis that the perovskite material is rich in high atomic number elements Pb and even Cs, in order to prepare a material for comprehensively shielding gamma rays and neutrons, low atomic number element doping modification is carried out on the perovskite material so as to ensure that the modified material has a sufficiently high neutron absorption section. B atoms have a high neutron absorption cross section and a broad capture spectrum, and thus are widely used to improve the neutron absorption performance of materials. Due to fluoroborate (BF)4 -0.218nm) and Br-(0.196nm) close, can be an important alternative. To gain insight into the feasibility of this doping scheme, studies of the relevant properties of such materials have been theoretically developed. The precondition for carrying out theoretical calculations is to build the unit cell structure of the doped material.
Based on this, we propose a method for doping BF in lead-based perovskite crystal by using Materials Studio software4Method for constructing unit cell of radical, doping BF with different concentration4The group has important significance for the subsequent research of various related properties by adopting a first principle method.
Disclosure of Invention
The invention aims to overcome the defects of the prior art and provide a method for doping BF in lead-based perovskite crystal4A method of constructing a unit cell of a radical, the methodThe method comprises the following steps: finding CsPbBr from Open source crystal Database Crystallography Open Database3The structure file of (1); CsPbBr obtained by opening Materials Studio software3Replacing the 4C occupied Br atom with a C atom in the cif structural file, and filling the C atom with a hydrogen atom to obtain an H atom coordinate; materials Studio software opens another CsPbBr3Replacing the occupied Br atom of 4c with a B atom; the H atom coordinate obtained above was taken as the coordinate of the F atom to which 4F atoms were added, and finally a BF was formed in the vicinity of the B atom4A tetrahedron; performing structure optimization calculation on the obtained lattice structure through a first-nature principle software package VASP (value-added-value) to obtain CsPbBr with reasonable bond angle and bond length2BF4The unit cell solves the problem that the traditional modeling method cannot perform doping modeling without experimental data, and is conveniently and quickly applied to a first principle method for exploring BF doping of lead-based perovskite crystals4In the research of the change rule of related properties after the groups.
In order to realize the technical purpose, the following technical scheme is adopted:
BF doping in lead-based perovskite crystal4A method of constructing a unit cell of a group comprising the steps of:
step S1: finding CsPbBr from Open source crystal Database Crystallography Open Database3Cif to obtain results of lattice parameters;
step S2: opening the obtained CsPbBr by software3Finding 4C-occupied Br atoms, replacing the Br atoms with C atoms, filling hydrogen atoms into the C atoms, and recording four H atom coordinates around one of the C atoms;
step S3: CsPbBr opening by software3Finding the 4c occupied Br atom again, replacing the Br atom with a B atom, and keeping the space group with the same lattice structure in subsequent operation;
step S4: adding 4F atoms to the H atom coordinate obtained in the step 3 as the coordinate of the F atom, and finally forming a BF in the vicinity of the B atom4A tetrahedron;
step S5: carrying out structure on the lattice structure obtained in the step 4Optimized calculation to obtain CsPbBr with reasonable key angle and key length2BF4A unit cell.
Further, CsPbBr in the step S13Is Pnma.
Further, the result of the lattice parameter in step S1 is:
Pb：x＝0.00000,y＝0.00000,z＝0.00000；4a
Cs：x＝-0.46900,y＝0.25000,z＝0.00702；4c
Br1：x＝0.29347,y＝0.47611,z＝0.20607；8d
Br2：x＝0.00370,y＝0.75000,z＝0.04550；4c。
further, the operation method for filling the C atoms with hydrogen atoms in step S2 is as follows: the Symmetry of the structure is removed, and Build-Symmetry-Make P1 is added with hydrogen atoms by point Auto-update-hydrogen.
Further, the software in the step S2 is Materials Studio software.
Further, the software in the step S3 is Materials Studio software.
Further, in step S3, the space group is Pnma.
Further, the calculation method for performing structure optimization on the lattice structure in step S5 is a VASP method by a first principles software package.
The method solves the problem that the traditional modeling method cannot carry out doping modeling without experimental data, and is conveniently and quickly applied to the first principle method for exploring BF doping of lead-based perovskite crystals4In the research of the change rule of related properties after the groups.
The invention has the beneficial effects that:
provides a method for doping BF in lead-based perovskite crystal4A method of constructing a unit cell of a group, the method comprising: finding CsPbBr from Open source crystal Database Crystallography Open Database3The structure file of (1); materialsCsPbBr obtained by opening Studio software3Replacing the 4C occupied Br atom with a C atom in the cif structural file, and filling the C atom with a hydrogen atom to obtain an H atom coordinate; materials Studio software opens another CsPbBr3Replacing the occupied Br atom of 4c with a B atom; the H atom coordinate obtained above was taken as the coordinate of the F atom to which 4F atoms were added, and finally a BF was formed in the vicinity of the B atom4A tetrahedron; performing structure optimization calculation on the obtained lattice structure through a first-nature principle software package VASP (value-added-value) to obtain CsPbBr with reasonable bond angle and bond length2BF4The unit cell solves the problem that the traditional modeling method cannot perform doping modeling without experimental data, and is conveniently and quickly applied to a first principle method for exploring BF doping of lead-based perovskite crystals4In the research of the change rule of related properties after the groups. The effect of getting twice the result with half the effort can be obtained by theoretically predicting various properties of the new material. The lattice structure of the doped new material is not obtained from experimental tests, and can be obtained by modeling and theoretical calculation, so that a foundation is laid for the subsequent theoretical research.
Drawings
FIG. 1 shows doping BF in lead-based perovskite crystal by using MS software in an embodiment of the invention4A schematic flow diagram of a method of unit cell construction of a group;
FIG. 2 shows CsPbBr3Schematic diagram of the lattice structure of (a);
FIG. 3 shows CsPbBr3The structure of 4 Br (4C occupied) in the unit cell was replaced by C;
FIG. 4 shows CsPbBr34 Br in the unit cell by CH4Structural drawing of radical substitution;
FIG. 5 shows CsPbBr34 Br in the unit cell are BF44Structural diagram of radical substitution.
Detailed Description
The invention will be further described with reference to the accompanying drawings, without limiting the scope of the invention to the following:
in order to better understand the technical scheme of the invention, the operation process is described as follows:
example 1
As shown in FIG. 1, a process for doping BF into lead-based perovskite crystal4A method of constructing a unit cell of a group, the method comprising in particular the steps of:
step S1: finding CsPbBr from Open source crystal Database Crystallography Open Database3Cif to obtain results of lattice parameters;
step S2: opening the obtained CsPbBr by software3Finding 4C-occupied Br atoms, replacing the Br atoms with C atoms, filling hydrogen atoms into the C atoms, and recording four H atom coordinates around one of the C atoms;
step S3: CsPbBr opening by software3Finding the 4c occupied Br atom again, replacing the Br atom with a B atom, and keeping the space group with the same lattice structure in subsequent operation;
step S4: adding 4F atoms to the H atom coordinate obtained in the step 3 as the coordinate of the F atom, and finally forming a BF in the vicinity of the B atom4A tetrahedron;
step S5: performing structure optimization calculation on the lattice structure obtained in the step 4 to obtain CsPbBr with reasonable bond angle and bond length2BF4A unit cell.
Further, CsPbBr in the step S13Is Pnma.
Further, the result of the lattice parameter in step S1 is:
Pb：x＝0.00000,y＝0.00000,z＝0.00000；4a
Cs：x＝-0.46900,y＝0.25000,z＝0.00702；4c
Br1：x＝0.29347,y＝0.47611,z＝0.20607；8d
Br2：x＝0.00370,y＝0.75000,z＝0.04550；4c。
further, the operation method for filling the C atoms with hydrogen atoms in step S2 is as follows: the Symmetry of the structure is removed, and Build-Symmetry-Make P1 is added with hydrogen atoms by point Auto-update-hydrogen.
Further, the software in the step S2 is Materials Studio software.
Further, the software in the step S3 is Materials Studio software.
Further, in step S3, the space group is Pnma.
Further, the calculation method for performing structure optimization on the lattice structure in step S5 is a VASP method by a first principles software package.
And calculating to obtain the formation energy of all the vacancies according to the energies, and analyzing the formation characteristics of the vacancies and the influence factors on the vacancy formation from different angles such as atom types, atom numbers and the like in the local environment.
Specific examples are:
s1 finding CsPbBr from Open source crystal Database Crystallography Open Database3The cif structure file (space group Pnma), as shown in FIG. 2, yields lattice parameters as:
Pb：x＝0.00000,y＝0.00000,z＝0.00000；4a
Cs：x＝-0.46900,y＝0.25000,z＝0.00702；4c
Br1：x＝0.29347,y＝0.47611,z＝0.20607；8d
Br2：x＝0.00370,y＝0.75000,z＝0.04550；4c
s2, first establishing CsPbBr2BF4Doping structure: opening the obtained CsPbBr by using Materials Studio software3Cif structural file, find the 4C-occupied Br atom and replace it with a C atom, as shown in fig. 3. The Symmetry of the structure is eliminated, namely, the Build-Symmetry-Make P1 and the point Auto-update-hydrogen fills the C atoms with hydrogen atoms, and the coordinates of four H atoms around one of the C atoms are recorded as shown in FIG. 4. Here, the coordinates of H atom in the vicinity of C atom with x being 0.5037, y being 0.7500, and z being 0.4545 are:
H1:x＝0.45761,y＝0.81476,z＝0.54720；
H2:x＝0.45761,y＝0.77370,z＝0.32786；
H3:x＝0.45761,y＝0.66153,z＝0.48843；
H4:x＝0.64198,y＝0.75000,z＝0.45450；
s3 opening CsPbBr by using Materials Studio software3Finding the 4c occupied Br atom again, and replacing the Br atom with a B atom, as shown in FIG. 5, wherein the space group of the lattice structure is still Pnma, and the space group of the lattice structure is kept the same in all the following operations;
s4, adding F atoms in the structure: the H atom coordinates obtained above were added with 4F atoms as the coordinates of the F atom. Due to the symmetry of the unit cell structure, two F atoms may be added when inputting a coordinate, and then two F atom coordinates may be input to finally form a BF in the vicinity of the B atom4A tetrahedron.
S5, performing structure optimization calculation on the lattice structure obtained in the last step through a first-nature principle software package VASP to obtain CsPbBr with reasonable bond angle bond length2BF4A unit cell.
And calculating to obtain the formation energy of all the vacancies according to the energies, and analyzing the formation characteristics of the vacancies and the influence factors on the vacancy formation from different angles such as atom types, atom numbers and the like in the local environment.
This step described in step S2 is to obtain a tetrahedral structure with a body center of a C atom, and to obtain coordinates of H atoms forming a tetrahedron.
In step S3, a part of Br atoms is replaced with B atoms and doping is performed.
Step S4 is to add F atoms around the B atoms of the lattice structure obtained in step S3 to obtain BF4A tetrahedral group.
Step S5 is to obtain CsPbBr with reasonable bond length2BF4A unit cell. Since the bond length and bond angle in the resulting structure from the previous step are based on CH4The groups are derived and need to be computationally optimized.
In conclusion, the invention discloses a method for doping BF in lead-based perovskite crystal4A method of constructing a unit cell of a group, the method comprising: finding CsPbBr from Open source crystal Database Crystallography Open Database3The structure file of (1); CsPbBr obtained by opening Materials Studio software3Replacing the 4C occupied Br atom with a C atom in the cif structural file, and filling the C atom with a hydrogen atom to obtain an H atom coordinate; materials Studio software opens another CsPbBr3Replacing the occupied Br atom of 4c with a B atom; the H atom coordinate obtained above was taken as the coordinate of the F atom to which 4F atoms were added, and finally a BF was formed in the vicinity of the B atom4A tetrahedron; performing structure optimization calculation on the obtained lattice structure through a first-nature principle software package VASP (value-added-value) to obtain CsPbBr with reasonable bond angle and bond length2BF4The unit cell solves the problem that the traditional modeling method cannot perform doping modeling without experimental data, and is conveniently and quickly applied to a first principle method for exploring BF doping of lead-based perovskite crystals4In the research of the change rule of related properties after the groups. The effect of getting twice the result with half the effort can be obtained by theoretically predicting various properties of the new material. The lattice structure of the doped new material is not obtained from experimental tests, and can be obtained by modeling and theoretical calculation, so that a foundation is laid for the subsequent theoretical research.
Thus, it will be appreciated by those skilled in the art that while embodiments of the invention have been illustrated and described in detail herein, many other variations or modifications can be made which conform to the principles of the invention, as may be directly determined or derived from the disclosure herein, without departing from the spirit and scope of the invention. Accordingly, the scope of the invention should be understood and interpreted to cover all such other variations or modifications.
Claims (8)
1. BF doping in lead-based perovskite crystal4A method of unit cell construction of a group, characterized in that the method of unit cell construction comprises the steps of:
step S1: finding CsPbBr from Open source crystal Database Crystallography Open Database3Ci off, obtaining a result of the lattice parameter by using the structure file;
step S2: opening the obtained CsPbBr by software3Finding 4C-occupied Br atoms, replacing the Br atoms with C atoms, filling hydrogen atoms into the C atoms, and recording four H atom coordinates around one of the C atoms;
step S3: CsPbBr opening by software3Finding the 4c occupied Br atom again, replacing the Br atom with a B atom, and keeping the space group with the same lattice structure in subsequent operation;
step S4: adding 4F atoms to the H atom coordinate obtained in the step 3 as the coordinate of the F atom, and finally forming a BF in the vicinity of the B atom4A tetrahedron;
step S5: performing structure optimization calculation on the lattice structure obtained in the step 4 to obtain CsPbBr with reasonable bond angle and bond length2BF4A unit cell.
2. BF doping in lead-based perovskite crystal as defined in claim 14A method for constructing a unit cell of a radical, wherein CsPbBr is used in the step S13Is Pnma.
3. BF doping in lead-based perovskite crystal as defined in claim 14A method for constructing a unit cell of a group, wherein the result of the lattice parameter in step S1 is:
Pb：x＝0.00000,y＝0.00000,z＝0.00000；4a
Cs：x＝-0.46900,y＝0.25000,z＝0.00702；4c
Br1：x＝0.29347,y＝0.47611,z＝0.20607；8d
Br2：x＝0.00370,y＝0.75000,z＝0.04550；4c。
4. a process as claimed in claim 1Doping BF in lead-based perovskite crystal4A method for constructing a unit cell of a radical, wherein the C atom is filled with hydrogen atoms in step S2 by the following method: the Symmetry of the structure is removed, and Build-Symmetry-Make P1 is added with hydrogen atoms by point Auto-update-hydrogen.
5. BF doping in lead-based perovskite crystal as defined in claim 14The method for constructing the unit cell of the group, wherein the software in the step S2 is Materials Studio software.
6. BF doping in lead-based perovskite crystal as defined in claim 14The method for constructing the unit cell of the group, wherein the software in the step S3 is Materials Studio software.
7. BF doping in lead-based perovskite crystal as defined in claim 14A method for constructing a unit cell of a group, wherein space group is Pnma in step S3.
8. BF doping in lead-based perovskite crystal as defined in claim 14The method for constructing the unit cell of the group is characterized in that the method for calculating the structure optimization of the lattice structure in the step S5 is a VASP method by a first-nature principle software package.
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| CN112132187A (en) * | 2020-08-27 | 2020-12-25 | 上海大学 | Method for rapidly judging perovskite structure stability based on random forest |
| CN113053467A (en) * | 2019-12-26 | 2021-06-29 | 有研工程技术研究院有限公司 | Band gap regulating and controlling method for organic-inorganic perovskite material |
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| CN111653325A (en) * | 2020-06-03 | 2020-09-11 | 西安电子科技大学 | A method for controlling defects in perovskite materials based on first-principles calculations |
| CN112132187A (en) * | 2020-08-27 | 2020-12-25 | 上海大学 | Method for rapidly judging perovskite structure stability based on random forest |
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